4.6 Editorial Material

Comment on Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

Journal

PHYSICAL REVIEW B
Volume 81, Issue 10, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.106101

Keywords

-

Ask authors/readers for more resources

In a recent paper on Hartree-Fock (HF) calculations on solid LiH with large Gaussian-type basis sets, Paier [Phys. Rev. B 80, 174114 (2009)] report a comment that we dispute: that similar calculations appear unlikely to be feasible using the CRYSTAL code. Here we show that using a full HF approach within periodic boundary conditions as implemented in the CRYSTAL code the same total energy is obtained as from the schemes adopted by Paier.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available